2-[(2-chloro-4,5-difluorobenzoyl)amino]-2-ethylbutanoic acid

C13H14ClF2NO3 — CID 79807166

IUPAC2-[(2-chloro-4,5-difluorobenzoyl)amino]-2-ethylbutanoic acid
SMILESCCC(CC)(NC(=O)c1cc(F)c(F)cc1Cl)C(=O)O
InChIInChI=1S/C13H14ClF2NO3/c1-3-13(4-2,12(19)20)17-11(18)7-5-9(15)10(16)6-8(7)14/h5-6H,3-4H2,1-2H3,(H,17,18)(H,19,20)
InChIKeySGMJTRYNUYGSBP-UHFFFAOYSA-N
MW305.71 g/mol
LogP2.99
Rot. Bonds5

About 2-[(2-chloro-4,5-difluorobenzoyl)amino]-2-ethylbutanoic acid

2-[(2-chloro-4,5-difluorobenzoyl)amino]-2-ethylbutanoic acid (PubChem CID 79807166) has the molecular formula C13H14ClF2NO3 and a molecular weight of 305.71 g/mol. Its IUPAC name is 2-[(2-chloro-4,5-difluorobenzoyl)amino]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[(2-chloro-4,5-difluorobenzoyl)amino]-2-ethylbutanoic acid
PubChem CID79807166
Molecular FormulaC13H14ClF2NO3
Molecular Weight305.71 g/mol
Exact Mass305.06
IUPAC Name2-[(2-chloro-4,5-difluorobenzoyl)amino]-2-ethylbutanoic acid
SMILESCCC(CC)(NC(=O)c1cc(F)c(F)cc1Cl)C(=O)O
InChIInChI=1S/C13H14ClF2NO3/c1-3-13(4-2,12(19)20)17-11(18)7-5-9(15)10(16)6-8(7)14/h5-6H,3-4H2,1-2H3,(H,17,18)(H,19,20)
InChIKeySGMJTRYNUYGSBP-UHFFFAOYSA-N
XLogP2.99
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.71
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4,5-difluoro-N-(1-hydroxy-2-methylbutan-2-yl)benzamide
CID 64556023
3-[(2-chloro-4,5-difluorobenzoyl)amino]-3-methylbutanoic acid
CID 64672306
2-[(2-chloro-4,5-difluorobenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79791903
2-[(4-amino-3-chloro-5-fluorobenzoyl)amino]-2-ethylbutanoic acid
CID 142416042
2-chloro-4,5-difluoro-N-(4-hydroxy-2-methylbutan-2-yl)benzamide
CID 115870194
2-[(2-chlorofuran-3-carbonyl)amino]-2-ethylbutanoic acid
CID 106683547
2-[(4-chloropyridine-3-carbonyl)amino]-2-ethylbutanoic acid
CID 114037008
2-[(2-bromo-5-fluorobenzoyl)amino]-2-ethylbutanoic acid
CID 79806832
1-(2-chloro-4,5-difluorophenyl)-2,2-dimethylbutan-1-one
CID 107475777
4-chloro-N-[3-(chloromethyl)pentan-3-yl]-2,5-difluorobenzamide
CID 82771535
4-chloro-2,5-difluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide
CID 82773237
2-ethyl-2-[(4-fluorobenzoyl)amino]butanoic acid
CID 79806593

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4,5-difluorobenzoyl)amino]-2-ethylbutanoic acid?
The IUPAC name of 2-[(2-chloro-4,5-difluorobenzoyl)amino]-2-ethylbutanoic acid (CID 79807166) is 2-[(2-chloro-4,5-difluorobenzoyl)amino]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[(2-chloro-4,5-difluorobenzoyl)amino]-2-ethylbutanoic acid?
The canonical SMILES for 2-[(2-chloro-4,5-difluorobenzoyl)amino]-2-ethylbutanoic acid is CCC(CC)(NC(=O)c1cc(F)c(F)cc1Cl)C(=O)O.
What is the InChIKey of 2-[(2-chloro-4,5-difluorobenzoyl)amino]-2-ethylbutanoic acid?
The InChIKey is SGMJTRYNUYGSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF2NO3/c1-3-13(4-2,12(19)20)17-11(18)7-5-9(15)10(16)6-8(7)14/h5-6H,3-4H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[(2-chloro-4,5-difluorobenzoyl)amino]-2-ethylbutanoic acid?
2-[(2-chloro-4,5-difluorobenzoyl)amino]-2-ethylbutanoic acid has a molecular weight of 305.71 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4,5-difluorobenzoyl)amino]-2-ethylbutanoic acid is sourced from PubChem (CID 79807166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).